GENERAL INFO

Title: 000142939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -404.852007455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2731 0.0007 0.0017 0.2731

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6395 -58.7483 -58.7549 -0.0143 -0.0158 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -404.852028391 Eh
Zero-point correction 0.198987 Eh
Thermal correction to Energy 0.207213 Eh
Thermal correction to Enthalpy 0.208157 Eh
Thermal correction to Gibbs Free Energy 0.166540 Eh
Sum of electronic and zero-point Energies -404.653041 Eh
Sum of electronic and thermal Energies -404.644815 Eh
Sum of electronic and thermal Enthalpies -404.643871 Eh
Sum of electronic and thermal Free Energies -404.685489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2731 0.0005 -0.0016 0.2731

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5940 -58.7484 -58.7547 0.0172 -0.0144 -0.0006

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